(1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C12H14F2N2O3 — CID 166292898

IUPAC(1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(F)(F)c1cc(NC(=O)[C@@H]2C[C@@H]3CC[C@H]2O3)on1
InChIInChI=1S/C12H14F2N2O3/c1-12(13,14)9-5-10(19-16-9)15-11(17)7-4-6-2-3-8(7)18-6/h5-8H,2-4H2,1H3,(H,15,17)/t6-,7+,8+/m0/s1
InChIKeyIJEUDADRISSYMV-XLPZGREQSA-N
MW272.25 g/mol
LogP2.29
Rot. Bonds3

About (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 166292898) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID166292898
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name(1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(F)(F)c1cc(NC(=O)[C@@H]2C[C@@H]3CC[C@H]2O3)on1
InChIInChI=1S/C12H14F2N2O3/c1-12(13,14)9-5-10(19-16-9)15-11(17)7-4-6-2-3-8(7)18-6/h5-8H,2-4H2,1H3,(H,15,17)/t6-,7+,8+/m0/s1
InChIKeyIJEUDADRISSYMV-XLPZGREQSA-N
XLogP2.29
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 166292898) is (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC(F)(F)c1cc(NC(=O)[C@@H]2C[C@@H]3CC[C@H]2O3)on1.
What is the InChIKey of (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IJEUDADRISSYMV-XLPZGREQSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-12(13,14)9-5-10(19-16-9)15-11(17)7-4-6-2-3-8(7)18-6/h5-8H,2-4H2,1H3,(H,15,17)/t6-,7+,8+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 272.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 166292898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).